Volume 14, 1980

Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies

Abstract

Calculated electronic structure results and ideas for the metal–metal bonded systems Pt2, Pd2, Cu2, Ag2, Au2, AgAu, Ni2C2H4 and Nin(n= 1-6) are discussed. In this work ab initio effective core potentials have been used to replace the chemically inactive atomic core electrons, including the dominant relativistic effects for the heavier metals.

Article information

Article type
Paper

Faraday Symp. Chem. Soc., 1980,14, 149-158

Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies

H. Basch, Faraday Symp. Chem. Soc., 1980, 14, 149 DOI: 10.1039/FS9801400149

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